PC-Compounds ::= {
{
id {
id cid 71301369
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
element {
cu,
s,
s,
s,
s,
na,
na,
na,
na,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 2
},
{
aid 2,
value -1
},
{
aid 3,
value -1
},
{
aid 4,
value -1
},
{
aid 5,
value -1
},
{
aid 6,
value 1
},
{
aid 7,
value 1
},
{
aid 8,
value 1
},
{
aid 9,
value 1
},
{
aid 10,
value -1
},
{
aid 11,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
21,
22,
22,
23,
24,
24,
25,
26,
27,
28,
29,
30,
30,
31,
32,
32,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
42,
42,
43,
44,
44,
45,
45,
46,
46,
47,
48,
48
},
aid2 {
10,
11,
35,
41,
43,
49,
18,
19,
20,
21,
18,
26,
19,
28,
20,
27,
21,
29,
26,
27,
28,
29,
22,
23,
24,
25,
23,
34,
35,
25,
36,
37,
30,
31,
32,
33,
31,
42,
43,
33,
44,
45,
38,
50,
39,
40,
51,
41,
52,
39,
53,
54,
41,
55,
46,
56,
47,
48,
57,
49,
58,
47,
59,
60,
49,
61
},
order {
complex,
complex,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 65334, 10, -4 },
{ 86165, 10, -4 },
{ 76093, 10, -4 },
{ 2866, 10, -3 },
{ 119734, 10, -4 },
{ 2, 10, 0 },
{ 91165, 10, -4 },
{ 128269, 10, -4 },
{ 71316, 10, -4 },
{ 65334, 10, -4 },
{ 65334, 10, -4 },
{ 48005, 10, -4 },
{ 82154, 10, -4 },
{ 4877, 10, -3 },
{ 82154, 10, -4 },
{ 53866, 10, -4 },
{ 76802, 10, -4 },
{ 57225, 10, -4 },
{ 73443, 10, -4 },
{ 57225, 10, -4 },
{ 73443, 10, -4 },
{ 60492, 10, -4 },
{ 7094, 10, -3 },
{ 60492, 10, -4 },
{ 70431, 10, -4 },
{ 45757, 10, -4 },
{ 45757, 10, -4 },
{ 84911, 10, -4 },
{ 84911, 10, -4 },
{ 37047, 10, -4 },
{ 37047, 10, -4 },
{ 92602, 10, -4 },
{ 92857, 10, -4 },
{ 55268, 10, -4 },
{ 76165, 10, -4 },
{ 55743, 10, -4 },
{ 75621, 10, -4 },
{ 60492, 10, -4 },
{ 7094, 10, -3 },
{ 60934, 10, -4 },
{ 70872, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 101523, 10, -4 },
{ 102033, 10, -4 },
{ 20274, 10, -4 },
{ 20274, 10, -4 },
{ 110699, 10, -4 },
{ 110954, 10, -4 },
{ 49068, 10, -4 },
{ 49545, 10, -4 },
{ 81819, 10, -4 },
{ 57392, 10, -4 },
{ 7404, 10, -3 },
{ 57972, 10, -4 },
{ 2866, 10, -3 },
{ 101372, 10, -4 },
{ 102184, 10, -4 },
{ 14904, 10, -4 },
{ 14904, 10, -4 },
{ 115991, 10, -4 }
},
y {
{ -8216, 10, -4 },
{ -43768, 10, -4 },
{ 44031, 10, -4 },
{ 11468, 10, -4 },
{ 1227, 10, -4 },
{ 16468, 10, -4 },
{ -52428, 10, -4 },
{ -3983, 10, -4 },
{ 52817, 10, -4 },
{ -19684, 10, -4 },
{ 3252, 10, -4 },
{ -24271, 10, -4 },
{ -24781, 10, -4 },
{ 9113, 10, -4 },
{ 9368, 10, -4 },
{ -8216, 10, -4 },
{ -8216, 10, -4 },
{ -27793, 10, -4 },
{ -27793, 10, -4 },
{ 11361, 10, -4 },
{ 11361, 10, -4 },
{ -34719, 10, -4 },
{ -34719, 10, -4 },
{ 18542, 10, -4 },
{ 18287, 10, -4 },
{ -16325, 10, -4 },
{ -107, 10, -4 },
{ -16325, 10, -4 },
{ -107, 10, -4 },
{ -13058, 10, -4 },
{ -3374, 10, -4 },
{ -13568, 10, -4 },
{ -3119, 10, -4 },
{ -43768, 10, -4 },
{ -43768, 10, -4 },
{ 27277, 10, -4 },
{ 26767, 10, -4 },
{ -52817, 10, -4 },
{ -52817, 10, -4 },
{ 35757, 10, -4 },
{ 35502, 10, -4 },
{ -17901, 10, -4 },
{ 1468, 10, -4 },
{ -19013, 10, -4 },
{ 1884, 10, -4 },
{ -13058, 10, -4 },
{ -3374, 10, -4 },
{ -14009, 10, -4 },
{ -3561, 10, -4 },
{ -43768, 10, -4 },
{ 27436, 10, -4 },
{ 26608, 10, -4 },
{ -58186, 10, -4 },
{ -58186, 10, -4 },
{ 41204, 10, -4 },
{ -24101, 10, -4 },
{ -25211, 10, -4 },
{ 8082, 10, -4 },
{ -16158, 10, -4 },
{ -274, 10, -4 },
{ -17239, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
21,
22,
22,
23,
24,
24,
25,
30,
30,
31,
32,
32,
33,
34,
35,
36,
37,
38,
40,
42,
43,
44,
45,
46,
48
},
aid2 {
18,
19,
20,
21,
18,
26,
19,
28,
20,
27,
21,
29,
26,
27,
28,
29,
22,
23,
24,
25,
23,
34,
35,
25,
36,
37,
31,
42,
43,
33,
44,
45,
38,
39,
40,
41,
39,
41,
46,
47,
48,
49,
47,
49
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 141, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371C07FC030700000040000000000000000000162C408003060
C180000000005881F400001C04000000000C00815A0031B1D2081000A002226264008280292100
200998382044988820E2C09991842008608002C8C8271080800E90000080001400002000010000
280000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "copper;tetrasodium;2,11,20,29,37,39-hexaza-38,40-diazanida
nonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37
),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
-5,17,25,33-tetrathiolate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "copper;tetrasodium;2,11,20,29,37,39-hexaza-38,40-diazanida
nonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37
),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
-5,17,25,33-tetrathiolate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "copper;tetrasodium;2,11,20,29,37,39-hexaza-38,40-diazanida
nonacyclo[28.6.1.13,10.112,19.121,28.04,
9.013,18.022,27.031,36]tetraconta-1(37)
,2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-
5,17,25,33-tetrathiolate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "copper;tetrasodium;2,11,20,29,37,39-hexaza-38,40-diazanida
nonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37
),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
-5,17,25,33-tetrathiolate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "copper;tetrasodium;2,11,20,29,37,39-hexaza-38,40-diazanida
nonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37
),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
-5,17,25,33-tetrathiolate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "cupric;tetrasodium;2,11,20,29,37,39-hexaza-38,40-diazanida
nonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37
),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
-5,17,25,33-tetrathiolate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H16N8S4.Cu.4Na/c41-13-7-9-15-19(11-13)29-33-25
(15)37-31-23-17(3-1-5-21(23)43)27(39-31)35-28-18-4-2-6-22(44)24(18)32(40-28)38
-26-16-10-8-14(42)12-20(16)30(34-26)36-29;;;;;/h1-12H,(H4-2,33,34,35,36,37,38,
39,40,41,42,43,44);;;;;/q-2;+2;4*+1/p-4"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AZIGSRMPPNXOIS-UHFFFAOYSA-J"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "790.895451"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H12CuN8Na4S4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "792.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC2=C(C(=C1)[S-])C3=NC4=NC(=NC5=C6C=C(C=CC6=C([N-]5)N=C
7C8=C(C=CC=C8[S-])C(=N7)N=C2[N-]3)[S-])C9=C4C=CC(=C9)[S-].[Na+].[Na+].[Na+].[N
a+].[Cu+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC2=C(C(=C1)[S-])C3=NC4=NC(=NC5=C6C=C(C=CC6=C([N-]5)N=C
7C8=C(C=CC=C8[S-])C(=N7)N=C2[N-]3)[S-])C9=C4C=CC(=C9)[S-].[Na+].[Na+].[Na+].[N
a+].[Cu+2]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 802, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "790.895451"
}
},
count {
heavy-atom 49,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 6,
tautomers 1
}
}
}